(5S,6S,7R)-3-(4-hydroxybutyl)-7-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid

C28H32N2O5S — CID 23839400

About (5S,6S,7R)-3-(4-hydroxybutyl)-7-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid

(5S,6S,7R)-3-(4-hydroxybutyl)-7-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (PubChem CID 23839400) has the molecular formula C28H32N2O5S and a molecular weight of 508.64 g/mol. Its IUPAC name is (5S,6S,7R)-3-(4-hydroxybutyl)-7-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.

Molecular Properties

• Compound Name: (5S,6S,7R)-3-(4-hydroxybutyl)-7-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
• PubChem CID: 23839400
• Molecular Formula: C28H32N2O5S
• Molecular Weight: 508.64 g/mol
• Exact Mass: 508.20
• IUPAC Name: (5S,6S,7R)-3-(4-hydroxybutyl)-7-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
• SMILES: C=CCN(C(=O)C1N(CCCCO)C(=O)[C@@H]2[C@@H](C(=O)O)[C@@]3(C)CCC12S3)c1ccc2ccccc2c1
• InChI: InChI=1S/C28H32N2O5S/c1-3-14-29(20-11-10-18-8-4-5-9-19(18)17-20)25(33)23-28-13-12-27(2,36-28)22(26(34)35)21(28)24(32)30(23)15-6-7-16-31/h3-5,8-11,17,21-23,31H,1,6-7,12-16H2,2H3,(H,34,35)/t21-,22-,23?,27+,28?/m0/s1
• InChIKey: NPCQIQWSODGDCT-VUEAGESLSA-N
• XLogP: 3.70
• TPSA: 98.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.64
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7R)-3-(4-hydroxybutyl)-7-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The IUPAC name of (5S,6S,7R)-3-(4-hydroxybutyl)-7-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (CID 23839400) is (5S,6S,7R)-3-(4-hydroxybutyl)-7-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.

What is the SMILES notation for (5S,6S,7R)-3-(4-hydroxybutyl)-7-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The canonical SMILES for (5S,6S,7R)-3-(4-hydroxybutyl)-7-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is C=CCN(C(=O)C1N(CCCCO)C(=O)[C@@H]2[C@@H](C(=O)O)[C@@]3(C)CCC12S3)c1ccc2ccccc2c1.

What is the InChIKey of (5S,6S,7R)-3-(4-hydroxybutyl)-7-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The InChIKey is NPCQIQWSODGDCT-VUEAGESLSA-N. The full InChI is InChI=1S/C28H32N2O5S/c1-3-14-29(20-11-10-18-8-4-5-9-19(18)17-20)25(33)23-28-13-12-27(2,36-28)22(26(34)35)21(28)24(32)30(23)15-6-7-16-31/h3-5,8-11,17,21-23,31H,1,6-7,12-16H2,2H3,(H,34,35)/t21-,22-,23?,27+,28?/m0/s1.

What are the key properties of (5S,6S,7R)-3-(4-hydroxybutyl)-7-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

(5S,6S,7R)-3-(4-hydroxybutyl)-7-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid has a molecular weight of 508.64 g/mol, XLogP of 3.70, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7R)-3-(4-hydroxybutyl)-7-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is sourced from PubChem (CID 23839400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).